CID 23456880

3-(3-bromophenyl)butanoic acid

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CC(CC(=O)O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C10H11BrO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKey
CVXWVKRMNAFDGY-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

241.99425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00153 145.6
[M+Na]+ 264.98347 155.8
[M-H]- 240.98697 150.5
[M+NH4]+ 260.02807 165.9
[M+K]+ 280.95741 144.9
[M+H-H2O]+ 224.99151 145.7
[M+HCOO]- 286.99245 164.4
[M+CH3COO]- 301.00810 187.9
[M+Na-2H]- 262.96892 150.5
[M]+ 241.99370 163.7
[M]- 241.99480 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe